(3E)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-fluoro-1H-indol-2-one

C24H30FNO3 — CID 162643134

IUPAC(3E)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-fluoro-1H-indol-2-one
SMILESC=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C24H30FNO3/c1-14-4-9-20-23(2,11-10-21(28)24(20,3)13-27)18(14)7-6-16-17-12-15(25)5-8-19(17)26-22(16)29/h5-6,8,12,18,20-21,27-28H,1,4,7,9-11,13H2,2-3H3,(H,26,29)/b16-6+/t18-,20+,21-,23+,24+/m1/s1
InChIKeyRXNKGALHFNSULQ-YKDGUXQWSA-N
MW399.51 g/mol
LogP4.29
Rot. Bonds3

About (3E)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-fluoro-1H-indol-2-one

(3E)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-fluoro-1H-indol-2-one (PubChem CID 162643134) has the molecular formula C24H30FNO3 and a molecular weight of 399.51 g/mol. Its IUPAC name is (3E)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-fluoro-1H-indol-2-one
PubChem CID162643134
Molecular FormulaC24H30FNO3
Molecular Weight399.51 g/mol
Exact Mass399.22
IUPAC Name(3E)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-fluoro-1H-indol-2-one
SMILESC=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C24H30FNO3/c1-14-4-9-20-23(2,11-10-21(28)24(20,3)13-27)18(14)7-6-16-17-12-15(25)5-8-19(17)26-22(16)29/h5-6,8,12,18,20-21,27-28H,1,4,7,9-11,13H2,2-3H3,(H,26,29)/b16-6+/t18-,20+,21-,23+,24+/m1/s1
InChIKeyRXNKGALHFNSULQ-YKDGUXQWSA-N
XLogP4.29
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-fluoro-1H-indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-fluoro-1H-indol-2-one?
The IUPAC name of (3E)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-fluoro-1H-indol-2-one (CID 162643134) is (3E)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-fluoro-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-fluoro-1H-indol-2-one?
The canonical SMILES for (3E)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-fluoro-1H-indol-2-one is C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)Nc2ccc(F)cc21.
What is the InChIKey of (3E)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-fluoro-1H-indol-2-one?
The InChIKey is RXNKGALHFNSULQ-YKDGUXQWSA-N. The full InChI is InChI=1S/C24H30FNO3/c1-14-4-9-20-23(2,11-10-21(28)24(20,3)13-27)18(14)7-6-16-17-12-15(25)5-8-19(17)26-22(16)29/h5-6,8,12,18,20-21,27-28H,1,4,7,9-11,13H2,2-3H3,(H,26,29)/b16-6+/t18-,20+,21-,23+,24+/m1/s1.
What are the key properties of (3E)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-fluoro-1H-indol-2-one?
(3E)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-fluoro-1H-indol-2-one has a molecular weight of 399.51 g/mol, XLogP of 4.29, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-fluoro-1H-indol-2-one is sourced from PubChem (CID 162643134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).